Jove
Visualize
联系我们
JoVE
x logofacebook logolinkedin logoyoutube logo
关于 JoVE
概览领导团队博客JoVE 帮助中心
作者
出版流程编辑委员会范围与政策同行评审常见问题投稿
图书馆员
用户评价订阅访问资源图书馆顾问委员会常见问题
研究
JoVE JournalMethods CollectionsJoVE Encyclopedia of Experiments存档
教育
JoVE CoreJoVE BusinessJoVE Science EducationJoVE Lab Manual教师资源中心教师网站
使用条款与条件
隐私政策
政策

相关概念视频

Energy Transfer in Chemical Reactions01:16

Energy Transfer in Chemical Reactions

10.6K
Chemical reactions require sufficient energy to cause the matter to collide with enough precision and force that old chemical bonds can be broken and new ones formed. In general, kinetic energy is the form of energy powering any type of matter in motion. Imagine a person building a brick wall. The energy it takes to lift and place one brick on top of another is the kinetic energy—the energy matter possesses because of its motion. Once the wall is in place, it stores potential energy.
10.6K
Energy Diagrams, Transition States, and Intermediates02:13

Energy Diagrams, Transition States, and Intermediates

19.9K
Free-energy diagrams, or reaction coordinate diagrams, are graphs showing the energy changes that occur during a chemical reaction. The reaction coordinate represented on the horizontal axis shows how far the reaction has progressed structurally. Positions along the x-axis close to the reactants have structures resembling the reactants, while positions close to the products resemble the products.  Peaks on the energy diagram represent stable structures with measurable lifetimes, while...
19.9K
Predicting Reaction Outcomes02:24

Predicting Reaction Outcomes

10.0K
Kinetics describes the rate and path by which a reaction occurs. In contrast, thermodynamics deals with state functions and describes the properties, behavior, and components of a system. It is not concerned with the path taken by the process and cannot address the rate at which a reaction occurs. Although it does provide information about what can happen during a reaction process, it does not describe the detailed steps of what appears on an atomic or a molecular level. On the other hand,...
10.0K
An Introduction to Free Energy01:05

An Introduction to Free Energy

10.8K
How can we compare the energy that releases from one reaction to that of another reaction? We use a measurement of free energy to quantitate these energy transfers. Scientists call this free energy Gibbs free energy (abbreviated with the letter G) after Josiah Willard Gibbs, the scientist who developed the measurement. According to the second law of thermodynamics, all energy transfers involve losing some energy in an unusable form such as heat, resulting in entropy. Gibbs free energy...
10.8K
Activation Energy01:26

Activation Energy

86.2K
Activation energy is the minimum amount of energy necessary for a chemical reaction to move forward. The higher the activation energy, the slower the rate of the reaction. However, adding heat to the reaction will increase the rate, since it causes molecules to move faster and increase the likelihood that molecules will collide. The collision and breaking of bonds represents the uphill phase of a reaction and generates the transition state. The transition state is an unstable high-energy state...
86.2K
Types of Chemical Reactions: Anabolic and Catabolic01:19

Types of Chemical Reactions: Anabolic and Catabolic

18.8K
The first law of thermodynamics holds that energy can neither be created nor destroyed—it can only change form. An organism's essential function is to consume (ingest) energy and molecules in the foods we eat, convert some of it into fuel for movement, sustain our body functions, and build and maintain our body structures. There are two types of reactions that accomplish this: anabolism and catabolism.
Anabolism is the process of combining smaller, simpler molecules into larger, more...
18.8K

您也可能阅读

相关文章

通过共同作者、期刊和引用图与本文相关的文章。

排序
Same author

Local Energy Decomposition of Intramolecular Interactions: The CovaLED Approach and Its Application to Molecular Recognition in Biomolecular Assemblies.

ACS central science·2026
Same author

Nickel-Catalyzed Enantioselective Coupling Reactions of Fluorinated Sorbamides with Aldehydes Affording <i>Anti</i>-Configured β-Di(tri)fluoromethyl Alcohol Derivatives.

Journal of the American Chemical Society·2026
Same author

Fluorination switches CO-arene binding to a π-hole regime, enabling nonclassical carbonyl behaviour.

Physical chemistry chemical physics : PCCP·2026
Same author

Seasonal bromate formation in the Arctic snowpack: Implications for the bromine biogeochemical cycle.

Science advances·2026
Same author

Environmental Effects via Frozen Density Embedding in Real-Time Time-Dependent Dirac-Kohn-Sham Theory: Solvation of Lead Halides.

Journal of chemical theory and computation·2026
Same author

The Catalytic Asymmetric Mukaiyama-Michael Reaction of Silyl Ketene Acetals with Cyclic Enones: Short Routes to Jasmonates.

Journal of the American Chemical Society·2026
Same journal

Complementing Onsager's Conductivity Theory by Grotthuss Mechanism Mitigation via Ion-Induced Depletion of Hydrogen-Bond-Donating Water.

Journal of chemical theory and computation·2026
Same journal

Microscopic Stress in Biomembranes: A Perspective on Key Concepts, Methods, and Applications.

Journal of chemical theory and computation·2026
Same journal

Analytic Nuclear Gradients Including Oriented External Electric Fields in a Molecule-Fixed Frame.

Journal of chemical theory and computation·2026
Same journal

Knowledge Distillation of a Protein Language Model Yields a Foundational Implicit Solvent Model.

Journal of chemical theory and computation·2026
Same journal

Generalizable Protein Folding Pathway Exploration with DA2-GRASP: Extending Beyond Miniproteins.

Journal of chemical theory and computation·2026
Same journal

Improving PCM in Protic Media: Markov State Models for TD-DFT Calculations.

Journal of chemical theory and computation·2026
查看所有相关文章

相关实验视频

Updated: Jan 13, 2026

Rapid in-silico Battery Electrolyte Electrochemical Reaction Generation using 3T-VASP Multi-Scale Energy Minimization
05:37

Rapid in-silico Battery Electrolyte Electrochemical Reaction Generation using 3T-VASP Multi-Scale Energy Minimization

Published on: August 22, 2025

603

可转移和透明的基于能量分解的机器学习模型用于计算精确的反应动力学.

Carlos R Jacinto-Mejía1, Loriano Storchi2, Giovanni Bistoni1

  • 1Department of Chemistry, Biology and Biotechnology, University of Perugia, Perugia 06123, Italy.

Journal of chemical theory and computation
|October 29, 2025
PubMed
概括
此摘要是机器生成的。

本研究介绍了一种机器学习框架,以改善密度函数理论 (DFT) 的反应能量. 该方法使用能量分解和线性回归,大大提高了准确性并保持了可解释性.

更多相关视频

Identification and Quantification of Decomposition Mechanisms in Lithium-Ion Batteries; Input to Heat Flow Simulation for Modeling Thermal Runaway
11:25

Identification and Quantification of Decomposition Mechanisms in Lithium-Ion Batteries; Input to Heat Flow Simulation for Modeling Thermal Runaway

Published on: March 7, 2022

5.2K

相关实验视频

Last Updated: Jan 13, 2026

Rapid in-silico Battery Electrolyte Electrochemical Reaction Generation using 3T-VASP Multi-Scale Energy Minimization
05:37

Rapid in-silico Battery Electrolyte Electrochemical Reaction Generation using 3T-VASP Multi-Scale Energy Minimization

Published on: August 22, 2025

603
Identification and Quantification of Decomposition Mechanisms in Lithium-Ion Batteries; Input to Heat Flow Simulation for Modeling Thermal Runaway
11:25

Identification and Quantification of Decomposition Mechanisms in Lithium-Ion Batteries; Input to Heat Flow Simulation for Modeling Thermal Runaway

Published on: March 7, 2022

5.2K

科学领域:

  • 计算化学计算化学
  • 机器学习在化学中的应用
  • 量子化学 是一个量子化学.

背景情况:

  • 密度函数理论 (DFT) 广泛用于化学反应能量计算.
  • 标准的DFT方法可能受到精度限制.
  • 提高这些计算的精度对于预测化学行为至关重要.

研究的目的:

  • 开发一个机器学习框架,以提高DFT反应能量精度.
  • 创造一种可转移,可解释和模块化的方法.
  • 为标准的DFT和复杂的神经网络提供强大的替代方案.

主要方法:

  • 将DFT反应能量分解为具有物理意义的,化学直观的贡献.
  • 训练使用这些分解能描述器的线性回归 (LR) 模型.
  • 使用随机森林 (RF) 分类器来动态选择最佳的LR模型.
  • 使用具有物理意义的能量分解描述符.

主要成果:

  • 与未经纠正的DFT相比,一个通用LR模型可将平均绝对百分比误差 (MAPE) 降低高达63%.
  • 专门的LR模型进一步提高了特定反应类型的准确性.
  • 无线电/无线电管道实现了高达123个百分点的MAPE减少.
  • 该框架在分布之外的数据上表现出强的表现,包括过渡金属复合物.

结论:

  • 开发的机器学习框架显著提高了DFT反应能量精度.
  • 该方法是可转移的,可解释的,并且在未见的数据上保持性能.
  • 该方法为准确的化学反应能量预测提供了可靠和可解释的替代方案.